2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid

C42H50F2N6O9 — CID 174304670

About 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid

2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid (PubChem CID 174304670) has the molecular formula C42H50F2N6O9 and a molecular weight of 820.89 g/mol. Its IUPAC name is 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid
• PubChem CID: 174304670
• Molecular Formula: C42H50F2N6O9
• Molecular Weight: 820.89 g/mol
• Exact Mass: 820.36
• IUPAC Name: 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid
• SMILES: CC(C)(C)OC(=O)[C@@H]1C[C@H](Oc2nc3ccccc3n2C2CCN(C(=O)OC(C)(C)C)CC2)CN1c1nc(COCCCC(F)(F)C(=O)O)nc2c1oc1ccccc12
• InChI: InChI=1S/C42H50F2N6O9/c1-40(2,3)58-36(51)30-22-26(56-38-45-28-13-8-9-14-29(28)50(38)25-16-19-48(20-17-25)39(54)59-41(4,5)6)23-49(30)35-34-33(27-12-7-10-15-31(27)57-34)46-32(47-35)24-55-21-11-18-42(43,44)37(52)53/h7-10,12-15,25-26,30H,11,16-24H2,1-6H3,(H,52,53)/t26-,30-/m0/s1
• InChIKey: QEQFMKZQRWJQIX-YZNIXAGQSA-N
• XLogP: 7.68
• TPSA: 171.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.89
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid?

The IUPAC name of 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid (CID 174304670) is 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid.

What is the SMILES notation for 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid?

The canonical SMILES for 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid is CC(C)(C)OC(=O)[C@@H]1C[C@H](Oc2nc3ccccc3n2C2CCN(C(=O)OC(C)(C)C)CC2)CN1c1nc(COCCCC(F)(F)C(=O)O)nc2c1oc1ccccc12.

What is the InChIKey of 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid?

The InChIKey is QEQFMKZQRWJQIX-YZNIXAGQSA-N. The full InChI is InChI=1S/C42H50F2N6O9/c1-40(2,3)58-36(51)30-22-26(56-38-45-28-13-8-9-14-29(28)50(38)25-16-19-48(20-17-25)39(54)59-41(4,5)6)23-49(30)35-34-33(27-12-7-10-15-31(27)57-34)46-32(47-35)24-55-21-11-18-42(43,44)37(52)53/h7-10,12-15,25-26,30H,11,16-24H2,1-6H3,(H,52,53)/t26-,30-/m0/s1.

What are the key properties of 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid?

2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid has a molecular weight of 820.89 g/mol, XLogP of 7.68, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-5-[[4-[(2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]methoxy]pentanoic acid is sourced from PubChem (CID 174304670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).